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- W957694111 abstract "We present a computational study on the angular-resolved photoemission spectra (ARPES) from a number of polycyclic aromatic hydrocarbons and graphene. Our theoretical approach is based on ab-initio density functional theory and the one-step model where we greatly simplify the evaluation of the matrix element by assuming a plane wave for the final state. Before comparing our ARPES simulations with available experimental data, we discuss how typical approximations for the exchange-correlation energy affect orbital energies. In particular, we show that by employing a hybrid functional, considerable improvement can be obtained over semi-local functionals in terms of band widths and relative energies of π and σ states. Our ARPES simulations for graphene show that the plane wave final state approximation provides indeed an excellent description when compared to experimental band maps and constant binding energy maps. Furthermore, our ARPES simulations for a number of polycyclic aromatic molecules from the oligo-acene, oligo-phenylene, phen-anthrene families as well as for disc-shaped molecules nicely illustrate the evolution of the electronic structure from molecules with increasing size towards graphene." @default.
- W957694111 created "2016-06-24" @default.
- W957694111 creator A5002894250 @default.
- W957694111 creator A5023209383 @default.
- W957694111 date "2015-04-01" @default.
- W957694111 modified "2023-10-18" @default.
- W957694111 title "Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: From graphene to polycyclic aromatic hydrocarbon molecules" @default.
- W957694111 cites W1481288367 @default.
- W957694111 cites W1544273504 @default.
- W957694111 cites W1964084591 @default.
- W957694111 cites W1965947030 @default.
- W957694111 cites W1966822875 @default.
- W957694111 cites W1970127494 @default.
- W957694111 cites W1971472168 @default.
- W957694111 cites W1971889440 @default.
- W957694111 cites W1977140705 @default.
- W957694111 cites W1978031500 @default.
- W957694111 cites W1979544533 @default.
- W957694111 cites W1981108000 @default.
- W957694111 cites W1981368803 @default.
- W957694111 cites W1982167525 @default.
- W957694111 cites W1988625555 @default.
- W957694111 cites W1990192913 @default.
- W957694111 cites W1991267779 @default.
- W957694111 cites W1992232610 @default.
- W957694111 cites W1993723188 @default.
- W957694111 cites W1997092937 @default.
- W957694111 cites W1997287748 @default.
- W957694111 cites W2001157207 @default.
- W957694111 cites W2003729611 @default.
- W957694111 cites W2004102116 @default.
- W957694111 cites W2007902643 @default.
- W957694111 cites W2009193365 @default.
- W957694111 cites W2012615138 @default.
- W957694111 cites W2017721503 @default.
- W957694111 cites W2019747108 @default.
- W957694111 cites W2020330902 @default.
- W957694111 cites W2020895195 @default.
- W957694111 cites W2025299424 @default.
- W957694111 cites W2031904824 @default.
- W957694111 cites W2032170198 @default.
- W957694111 cites W2032752920 @default.
- W957694111 cites W2034331582 @default.
- W957694111 cites W2035380247 @default.
- W957694111 cites W2039795313 @default.
- W957694111 cites W2042580143 @default.
- W957694111 cites W2042743484 @default.
- W957694111 cites W2042938036 @default.
- W957694111 cites W2044779496 @default.
- W957694111 cites W2048384200 @default.
- W957694111 cites W2049158820 @default.
- W957694111 cites W2049166253 @default.
- W957694111 cites W2052361241 @default.
- W957694111 cites W2060607878 @default.
- W957694111 cites W2061345386 @default.
- W957694111 cites W2062757334 @default.
- W957694111 cites W2063556316 @default.
- W957694111 cites W2067089998 @default.
- W957694111 cites W2069084020 @default.
- W957694111 cites W2072895023 @default.
- W957694111 cites W2076169972 @default.
- W957694111 cites W2076371067 @default.
- W957694111 cites W2076462975 @default.
- W957694111 cites W2077427426 @default.
- W957694111 cites W2078246366 @default.
- W957694111 cites W2079105963 @default.
- W957694111 cites W2079220002 @default.
- W957694111 cites W2080210450 @default.
- W957694111 cites W2087401009 @default.
- W957694111 cites W2088350883 @default.
- W957694111 cites W2088428421 @default.
- W957694111 cites W2092831789 @default.
- W957694111 cites W2095192472 @default.
- W957694111 cites W2118395169 @default.
- W957694111 cites W2142648368 @default.
- W957694111 cites W2164805481 @default.
- W957694111 cites W2165671741 @default.
- W957694111 cites W2317466626 @default.
- W957694111 cites W2325567104 @default.
- W957694111 cites W2332373649 @default.
- W957694111 cites W2335429788 @default.
- W957694111 cites W2495303228 @default.
- W957694111 cites W3102558059 @default.
- W957694111 cites W348491359 @default.
- W957694111 doi "https://doi.org/10.1016/j.elspec.2015.06.003" @default.
- W957694111 hasPublicationYear "2015" @default.
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